CAS RN: 41107-82-8
2,5-Anhydro-D-mannitol
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: LINA888642
41107-82-8 / (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Basic Information
CAS
41107-82-8
Multi CAS
Yes
Molecular Formula
C6H12O5
Molecular Weight
164.160000
Exact Mass
164.068473
InChI
InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
MCHWWJLLPNDHGL-KVTDHHQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
34.85
TPSA
90.15
LogP / Solubility
WLOGP
-2.54
MLOGP
-2.24
XLogP3
-1.5
Consensus LogP
-2.09
Log S (ESOL)
0.87
Class (ESOL)
Highly soluble
Log S (Ali)
0.93
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.14
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
